Showing Compound Card for Gibberellin A12 7-aldehyde (CDB005239)

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Record Information
Version1.0
Created at2020-04-17 19:23:16 UTC
Updated at2020-11-18 16:39:35 UTC
CannabisDB IDCDB005239
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameGibberellin A12 7-aldehyde
DescriptionGibberellin A12 7-aldehyde belongs to the class of organic compounds known as c20-gibberellins. These are gibberellins with carboxy groups in positions 7 and 18 and some also in 20, while others have an aldehyde group in the latter position. Gibberellin A12 7-aldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa). Gibberellin A12 7-aldehyde is expected to be in Cannabis as all living plants are known to produce and metabolize it.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Gibberellin a12 aldehydeHMDB
Gibberellin-a-12-aldehydeMeSH
Chemical FormulaC20H28O3
Average Molecular Weight316.43
Monoisotopic Molecular Weight316.2038
IUPAC Name2-formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-4-carboxylic acid
Traditional Name2-formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-4-carboxylic acid
CAS Registry Number6917-69-7
SMILES
CC12CCCC(C)(C1C(C=O)C13CC(CCC21)C(=C)C3)C(O)=O
InChI Identifier
InChI=1S/C20H28O3/c1-12-9-20-10-13(12)5-6-15(20)18(2)7-4-8-19(3,17(22)23)16(18)14(20)11-21/h11,13-16H,1,4-10H2,2-3H3,(H,22,23)
InChI KeyZCTUNYRXJKLWPY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as c20-gibberellins. These are gibberellins with carboxy groups in positions 7 and 18 and some also in 20, while others have an aldehyde group in the latter position.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentC20-gibberellins
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.95ALOGPS
logP3.43ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)4.62ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity88.08 m³·mol⁻¹ChemAxon
Polarizability35.26 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSGibberellin A12 7-aldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0umr-1291000000-349711c661d5dc15dcd6Spectrum
Predicted GC-MSGibberellin A12 7-aldehyde, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-5169000000-960a5dfc81fafb4819a6Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0059000000-7dc36be34a2f5195dd292015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00xr-0093000000-d59673302f9027ebdca72015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0597-2090000000-db2a3f7450356a6027e02015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-0095000000-5afa7d85c81962c12b572015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00r2-0191000000-af3c20720bf1c2dee9672015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014l-3891000000-1b47b2608d5f11239d6a2015-04-24View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0039484
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019088
KNApSAcK IDC00000886
Chemspider ID4420150
KEGG Compound IDC06093
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5253705
PDB IDNot Available
ChEBI ID15610
References
General ReferencesNot Available